CID 170912877

(2s)-2-[(1r)-1-hydroxyethyl]-5-methylhexanoic acid

Structural Information

Molecular Formula
C9H18O3
SMILES
C[C@H]([C@H](CCC(C)C)C(=O)O)O
InChI
InChI=1S/C9H18O3/c1-6(2)4-5-8(7(3)10)9(11)12/h6-8,10H,4-5H2,1-3H3,(H,11,12)/t7-,8+/m1/s1
InChIKey
KXQPOWMNTUTUIX-SFYZADRCSA-N
Compound name
(2S)-2-[(1R)-1-hydroxyethyl]-5-methylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.1256 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.132876 142.4
[M+Na]+ 197.114818 146.9
[M-H]- 173.118324 139.6
[M+NH4]+ 192.159423 161.1
[M+K]+ 213.088758 146.8
[M+H-H2O]+ 157.122860 137.9
[M+HCOO]- 219.123801 159.1
[M+CH3COO]- 233.139451 179.6
[M+Na-2H]- 195.100266 141.7
[M]+ 174.12505142 142.0
[M]- 174.12614858 142.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.